The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry

Mauro CAUSA'; MADDALENA D'AMORE; CARMINE GARZILLO; FRANCESCO GENTILE; Savin Andreas

doi:10.1007/978-3-642-32750-6_4

The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry

Mauro CAUSA'
, MADDALENA D'AMORE
, CARMINE GARZILLO
, FRANCESCO GENTILE
, Savin Andreas

Department of Science and Technological Innovation

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal–porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

Original language	English
Title of host publication	Applications of Density Functional Theory to Biological and Bioinorganic Chemistry
Publisher	SPRINGER
Pages	119-141
Number of pages	23
Volume	150
ISBN (Print)	978-3-642-32749-0
DOIs	https://doi.org/10.1007/978-3-642-32750-6_4
Publication status	Published - 2013

Keywords

Density functional theory
Electron localization function
Maximum probability domains
Molecular orbitals

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10.1007/978-3-642-32750-6_4

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CAUSA', M., D'AMORE, MADDALENA., GARZILLO, CARMINE., GENTILE, FRANCESCO., & Andreas, S. (2013). The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry. In Applications of Density Functional Theory to Biological and Bioinorganic Chemistry (Vol. 150, pp. 119-141). SPRINGER. https://doi.org/10.1007/978-3-642-32750-6_4

CAUSA', Mauro ; D'AMORE, MADDALENA ; GARZILLO, CARMINE et al. / The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Vol. 150 SPRINGER, 2013. pp. 119-141

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abstract = "Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal–porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.",

keywords = "Density functional theory, Electron localization function, Maximum probability domains, Molecular orbitals, Density functional theory, Electron localization function, Maximum probability domains, Molecular orbitals",

author = "Mauro CAUSA' and MADDALENA D'AMORE and CARMINE GARZILLO and FRANCESCO GENTILE and Savin Andreas",

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doi = "10.1007/978-3-642-32750-6\_4",

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CAUSA', M, D'AMORE, MADDALENA, GARZILLO, CARMINE, GENTILE, FRANCESCO & Andreas, S 2013, The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry. in Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. vol. 150, SPRINGER, pp. 119-141. https://doi.org/10.1007/978-3-642-32750-6_4

The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry. / CAUSA', Mauro; D'AMORE, MADDALENA; GARZILLO, CARMINE et al.
Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Vol. 150 SPRINGER, 2013. p. 119-141.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry

AU - CAUSA', Mauro

AU - D'AMORE, MADDALENA

AU - GARZILLO, CARMINE

AU - GENTILE, FRANCESCO

AU - Andreas, Savin

PY - 2013

Y1 - 2013

N2 - Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal–porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

AB - Electron Localization Function (ELF) and Maximum Probability Domain (MPD) analyses have been applied to model metal–porphyrins and show compatible and complementary results. ELF basins are quite different from MPDs, but are a necessary starting point for optimizing them. The analyses of the bond between the metal and porphyrin do not show significant differences between nontransition and transition metals. In all the cases considered, we find signatures characteristic of essentially ionic bonds.

KW - Density functional theory

KW - Electron localization function

KW - Maximum probability domains

KW - Molecular orbitals

KW - Density functional theory

KW - Electron localization function

KW - Maximum probability domains

KW - Molecular orbitals

UR - https://iris.uniupo.it/handle/null

U2 - 10.1007/978-3-642-32750-6_4

DO - 10.1007/978-3-642-32750-6_4

M3 - Chapter

SN - 978-3-642-32749-0

VL - 150

SP - 119

EP - 141

BT - Applications of Density Functional Theory to Biological and Bioinorganic Chemistry

PB - SPRINGER

ER -

CAUSA' M, D'AMORE MADDALENA, GARZILLO CARMINE, GENTILE FRANCESCO, Andreas S. The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry. In Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Vol. 150. SPRINGER. 2013. p. 119-141 doi: 10.1007/978-3-642-32750-6_4

The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic ChemistryApplications of Density Functional Theory to Biological and Bioinorganic Chemistry

Abstract

Keywords

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